N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide

C19H16ClF2N3O4 — CID 44616010

IUPACN-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide
SMILESCc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClF2N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26)
InChIKeyZQQLLIVJOJQDQX-UHFFFAOYSA-N
MW423.80 g/mol
LogP4.52
Rot. Bonds7

About N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide

N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide (PubChem CID 44616010) has the molecular formula C19H16ClF2N3O4 and a molecular weight of 423.80 g/mol. Its IUPAC name is N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide
PubChem CID44616010
Molecular FormulaC19H16ClF2N3O4
Molecular Weight423.80 g/mol
Exact Mass423.08
IUPAC NameN-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide
SMILESCc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClF2N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26)
InChIKeyZQQLLIVJOJQDQX-UHFFFAOYSA-N
XLogP4.52
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1262802
N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyridine-3-carboxamide
CID 617833
2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide
CID 4310047
N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]thiophene-2-carboxamide
CID 617829
N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4521764
N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 3533805
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
4-chloro-1-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrazole-5-carboxamide
CID 615130
N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4668068
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
CID 5050311
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
CID 4257940
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide (CID 44616010) is N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide is Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide?
The InChIKey is ZQQLLIVJOJQDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26).
What are the key properties of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide?
N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide has a molecular weight of 423.80 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 44616010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).